(5-amino-1-ethylimidazol-2-yl)methanethiol

C6H11N3S — CID 117188798

IUPAC(5-amino-1-ethylimidazol-2-yl)methanethiol
SMILESCCn1c(N)cnc1CS
InChIInChI=1S/C6H11N3S/c1-2-9-5(7)3-8-6(9)4-10/h3,10H,2,4,7H2,1H3
InChIKeyMTOXGODQSWSFEQ-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.92
Rot. Bonds2

About (5-amino-1-ethylimidazol-2-yl)methanethiol

(5-amino-1-ethylimidazol-2-yl)methanethiol (PubChem CID 117188798) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is (5-amino-1-ethylimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-amino-1-ethylimidazol-2-yl)methanethiol
PubChem CID117188798
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name(5-amino-1-ethylimidazol-2-yl)methanethiol
SMILESCCn1c(N)cnc1CS
InChIInChI=1S/C6H11N3S/c1-2-9-5(7)3-8-6(9)4-10/h3,10H,2,4,7H2,1H3
InChIKeyMTOXGODQSWSFEQ-UHFFFAOYSA-N
XLogP0.92
TPSA43.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-ethylimidazol-2-yl)methanethiol?
The IUPAC name of (5-amino-1-ethylimidazol-2-yl)methanethiol (CID 117188798) is (5-amino-1-ethylimidazol-2-yl)methanethiol.
What is the SMILES notation for (5-amino-1-ethylimidazol-2-yl)methanethiol?
The canonical SMILES for (5-amino-1-ethylimidazol-2-yl)methanethiol is CCn1c(N)cnc1CS.
What is the InChIKey of (5-amino-1-ethylimidazol-2-yl)methanethiol?
The InChIKey is MTOXGODQSWSFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-2-9-5(7)3-8-6(9)4-10/h3,10H,2,4,7H2,1H3.
What are the key properties of (5-amino-1-ethylimidazol-2-yl)methanethiol?
(5-amino-1-ethylimidazol-2-yl)methanethiol has a molecular weight of 157.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-ethylimidazol-2-yl)methanethiol is sourced from PubChem (CID 117188798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).